Wall clock time and date at job start Mon Jan 13 2020 22:17:14 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21918 * 1 3 3 O 1.21921 * 120.00356 * 2 1 4 4 C 1.50701 * 119.99808 * 179.97438 * 2 1 3 5 5 O 1.42898 * 109.47385 * 0.02562 * 4 2 1 6 6 C 1.35910 * 117.00093 * 179.97438 * 5 4 2 7 7 C 1.38811 * 119.98472 * 359.72569 * 6 5 4 8 8 C 1.38286 * 120.23707 * 179.72044 * 7 6 5 9 9 C 1.37969 * 120.20871 * 0.55581 * 8 7 6 10 10 C 1.39610 * 119.96033 * 359.72006 * 9 8 7 11 11 C 1.47856 * 120.11221 * 180.02562 * 10 9 8 12 12 O 1.21548 * 120.00286 * 41.69773 * 11 10 9 13 13 N 1.34777 * 119.99758 * 221.69623 * 11 10 9 14 14 C 1.46928 * 120.63081 * 5.57322 * 13 11 10 15 15 C 1.53630 * 108.54177 * 126.36748 * 14 13 11 16 16 C 1.53042 * 109.23979 * 54.85474 * 15 14 13 17 17 C 1.53003 * 109.45853 * 178.48639 * 16 15 14 18 Xx 1.57001 * 109.47389 * 295.07269 * 17 16 15 19 18 O 1.41995 * 119.99940 * 359.97438 * 18 17 16 20 19 O 1.41996 * 120.00025 * 179.97438 * 18 17 16 21 20 C 1.53032 * 109.54164 * 298.51296 * 16 15 14 22 21 C 1.46925 * 120.62860 * 185.85139 * 13 11 10 23 22 C 1.38500 * 119.98483 * 179.97438 * 6 5 4 24 23 H 1.09005 * 109.47020 * 240.00031 * 4 2 1 25 24 H 1.09004 * 109.47058 * 120.00476 * 4 2 1 26 25 H 1.07997 * 119.88062 * 359.97438 * 7 6 5 27 26 H 1.08001 * 119.90028 * 180.25087 * 8 7 6 28 27 H 1.07997 * 120.01715 * 179.74561 * 9 8 7 29 28 H 1.08995 * 109.58496 * 246.20313 * 14 13 11 30 29 H 1.08996 * 109.58364 * 6.62978 * 14 13 11 31 30 H 1.09000 * 109.63343 * 294.86850 * 15 14 13 32 31 H 1.08995 * 109.42831 * 174.72730 * 15 14 13 33 32 H 1.09004 * 109.44503 * 58.52937 * 16 15 14 34 33 H 1.09005 * 109.46845 * 55.07082 * 17 16 15 35 34 H 1.09003 * 109.47229 * 175.06944 * 17 16 15 36 35 H 0.96695 * 114.00429 * 180.02562 * 19 18 17 37 36 H 0.96699 * 114.00125 * 180.02562 * 20 18 17 38 37 H 1.09004 * 109.49564 * 301.40994 * 21 16 15 39 38 H 1.09005 * 109.50001 * 181.31951 * 21 16 15 40 39 H 1.08997 * 109.59286 * 353.37920 * 22 13 11 41 40 H 1.09009 * 109.58212 * 113.65927 * 22 13 11 42 41 H 1.08003 * 120.10223 * 359.97438 * 23 6 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5635 -3.6472 0.0004 7 6 2.9397 -3.8287 -0.0053 8 6 3.4739 -5.1042 0.0004 9 6 2.6423 -6.2051 0.0003 10 6 1.2569 -6.0324 0.0003 11 6 0.3626 -7.2099 0.0007 12 8 0.6209 -8.1690 0.7012 13 7 -0.7390 -7.2196 -0.7757 14 6 -1.0008 -6.1226 -1.7175 15 6 -1.2246 -6.7212 -3.1146 16 6 -2.3397 -7.7669 -3.0425 17 6 -2.5927 -8.3393 -4.4386 18 8 -3.3288 -5.8934 -4.8704 19 8 -3.4545 -7.4963 -6.7316 20 6 -1.9229 -8.8953 -2.0965 21 6 -1.7040 -8.3243 -0.6920 22 6 0.7196 -4.7453 0.0008 23 1 2.5993 -1.3625 0.8906 24 1 2.5994 -1.3633 -0.8894 25 1 3.5956 -2.9707 -0.0101 26 1 4.5455 -5.2391 0.0001 27 1 3.0629 -7.1999 0.0007 28 1 -1.8905 -5.5765 -1.4040 29 1 -0.1447 -5.4484 -1.7402 30 1 -0.3056 -7.1928 -3.4625 31 1 -1.5123 -5.9295 -3.8063 32 1 -3.2518 -7.2997 -2.6708 33 1 -1.6595 -8.7277 -4.8466 34 1 -3.3242 -9.1449 -4.3740 35 1 -3.6713 -5.2658 -5.5214 36 1 -3.7859 -6.7368 -7.2298 37 1 -0.9973 -9.3465 -2.4541 38 1 -2.7076 -9.6512 -2.0638 39 1 -1.3122 -9.1031 -0.0378 40 1 -2.6492 -7.9544 -0.2943 41 1 -0.3514 -4.6054 0.0016 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850771.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:17:14 Heat of formation + Delta-G solvation = -132.026321 kcal Electronic energy + Delta-G solvation = -27698.451761 eV Core-core repulsion = 23390.474574 eV Total energy + Delta-G solvation = -4307.977187 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.29 seconds Orbital eigenvalues (eV) -41.90987 -40.91658 -39.66029 -38.99973 -37.92559 -35.33950 -35.10093 -33.02891 -32.68643 -32.16612 -31.75403 -31.32636 -29.25448 -28.87865 -25.50252 -24.70607 -23.71097 -23.24567 -21.82177 -20.78898 -20.38508 -19.06923 -18.07369 -17.36455 -17.27406 -17.18492 -16.99534 -16.46185 -16.06340 -15.76470 -15.70091 -15.55642 -15.37159 -15.27341 -15.14948 -14.83426 -14.66238 -14.51519 -14.41309 -13.86484 -13.72182 -13.55367 -13.19634 -12.85605 -12.50526 -12.41660 -12.17033 -12.07042 -11.99263 -11.85758 -11.10615 -10.85719 -10.76797 -10.60180 -10.48145 -10.10177 -9.89950 -9.86255 -9.80814 -9.30714 -6.29340 -1.91481 -0.21315 0.32436 1.51961 1.77927 2.19056 2.63277 2.72851 2.76574 3.21021 3.27632 3.42956 3.57146 3.67732 3.77600 3.88971 3.91245 3.99428 4.08741 4.11485 4.17562 4.22201 4.29880 4.32073 4.35034 4.39446 4.49917 4.62118 4.72219 4.78082 4.80477 4.87269 5.06364 5.11494 5.14357 5.26732 5.31517 5.44139 5.60219 6.09786 6.36436 6.61888 6.80867 6.91084 7.72309 8.08604 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.011492 B = 0.004091 C = 0.003266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2435.941772 B = 6841.886504 C = 8572.431685 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.476 3.524 3 O -0.723 6.723 4 C 0.020 3.980 5 O -0.317 6.317 6 C 0.097 3.903 7 C -0.194 4.194 8 C -0.071 4.071 9 C -0.108 4.108 10 C -0.103 4.103 11 C 0.572 3.428 12 O -0.560 6.560 13 N -0.602 5.602 14 C 0.097 3.903 15 C -0.135 4.135 16 C -0.144 4.144 17 C 0.405 3.595 18 O -0.732 6.732 19 O -0.810 6.810 20 C -0.098 4.098 21 C 0.105 3.895 22 C -0.132 4.132 23 H 0.087 0.913 24 H 0.089 0.911 25 H 0.139 0.861 26 H 0.169 0.831 27 H 0.151 0.849 28 H 0.070 0.930 29 H 0.085 0.915 30 H 0.088 0.912 31 H 0.085 0.915 32 H 0.117 0.883 33 H 0.179 0.821 34 H 0.195 0.805 35 H 0.326 0.674 36 H 0.321 0.679 37 H 0.104 0.896 38 H 0.143 0.857 39 H 0.105 0.895 40 H 0.087 0.913 41 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.416 -31.701 -3.843 31.936 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.631 6.631 2 C 0.314 3.686 3 O -0.642 6.642 4 C -0.057 4.057 5 O -0.230 6.230 6 C 0.051 3.949 7 C -0.213 4.213 8 C -0.089 4.089 9 C -0.127 4.127 10 C -0.106 4.106 11 C 0.361 3.639 12 O -0.440 6.440 13 N -0.334 5.334 14 C -0.025 4.025 15 C -0.173 4.173 16 C -0.162 4.162 17 C 0.366 3.634 18 O -0.564 6.564 19 O -0.642 6.642 20 C -0.135 4.135 21 C -0.015 4.015 22 C -0.151 4.151 23 H 0.105 0.895 24 H 0.107 0.893 25 H 0.157 0.843 26 H 0.186 0.814 27 H 0.169 0.831 28 H 0.088 0.912 29 H 0.104 0.896 30 H 0.107 0.893 31 H 0.103 0.897 32 H 0.135 0.865 33 H 0.197 0.803 34 H 0.212 0.788 35 H 0.160 0.840 36 H 0.154 0.846 37 H 0.122 0.878 38 H 0.161 0.839 39 H 0.123 0.877 40 H 0.105 0.895 41 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges -0.171 -32.937 -2.533 33.035 hybrid contribution -0.469 2.384 -0.994 2.625 sum -0.640 -30.553 -3.527 30.763 Atomic orbital electron populations 1.90622 1.19770 1.91174 1.61560 1.18844 0.86490 0.87437 0.75791 1.90656 1.74398 1.34977 1.64164 1.23637 0.92985 0.86309 1.02775 1.86259 1.36364 1.12327 1.88071 1.19522 0.93475 0.84897 0.96966 1.21766 0.93177 1.00516 1.05836 1.21258 1.01753 0.89911 0.95944 1.21291 0.90860 1.00456 1.00066 1.19670 0.95150 0.91425 1.04314 1.18220 0.80661 0.85826 0.79186 1.90752 1.73811 1.36348 1.43067 1.48109 1.22143 1.24116 1.39041 1.22162 1.02716 0.89002 0.88640 1.22218 0.98628 1.00133 0.96338 1.22527 1.02272 0.99566 0.91796 1.32771 1.00220 0.58092 0.72289 1.93319 1.89585 1.37714 1.35816 1.93343 1.90541 1.33196 1.47074 1.22049 1.05838 0.94841 0.90799 1.21881 0.92479 0.89507 0.97672 1.20563 0.99850 0.89554 1.05134 0.89510 0.89346 0.84283 0.81392 0.83095 0.91169 0.89637 0.89313 0.89705 0.86481 0.80318 0.78775 0.84004 0.84623 0.87799 0.83945 0.87670 0.89492 0.85171 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.71 -53.31 17.40 25.18 0.44 -52.87 16 2 C 0.48 32.02 8.13 71.24 0.58 32.60 16 3 O -0.72 -52.26 18.00 19.05 0.34 -51.91 16 4 C 0.02 1.00 5.30 71.24 0.38 1.38 16 5 O -0.32 -15.29 9.67 -73.56 -0.71 -16.00 16 6 C 0.10 3.56 6.68 22.47 0.15 3.71 16 7 C -0.19 -5.73 9.03 22.42 0.20 -5.52 16 8 C -0.07 -1.57 10.03 22.22 0.22 -1.35 16 9 C -0.11 -2.43 9.65 22.54 0.22 -2.21 16 10 C -0.10 -2.67 5.08 -20.10 -0.10 -2.77 16 11 C 0.57 13.42 7.30 86.79 0.63 14.06 16 12 O -0.56 -15.48 16.37 -3.87 -0.06 -15.54 16 13 N -0.60 -10.00 2.97 -821.46 -2.44 -12.44 16 14 C 0.10 1.78 4.96 86.51 0.43 2.21 16 15 C -0.14 -1.78 5.23 30.82 0.16 -1.62 16 16 C -0.14 -0.60 1.86 -10.77 -0.02 -0.62 16 17 C 0.40 0.68 9.01 71.98 0.65 1.33 16 18 O -0.73 -22.12 14.55 -127.47 -1.85 -23.98 16 19 O -0.81 -26.42 17.78 -127.47 -2.27 -28.68 16 20 C -0.10 0.17 5.36 30.67 0.16 0.33 16 21 C 0.11 0.85 6.44 86.36 0.56 1.41 16 22 C -0.13 -4.15 7.33 22.63 0.17 -3.98 16 23 H 0.09 3.82 7.67 -2.38 -0.02 3.81 16 24 H 0.09 3.87 7.64 -2.38 -0.02 3.85 16 25 H 0.14 3.91 6.28 -2.91 -0.02 3.89 16 26 H 0.17 2.42 8.06 -2.91 -0.02 2.40 16 27 H 0.15 2.75 8.06 -2.91 -0.02 2.72 16 28 H 0.07 1.43 8.13 -2.39 -0.02 1.41 16 29 H 0.09 1.99 4.80 -2.39 -0.01 1.97 16 30 H 0.09 0.86 8.14 -2.39 -0.02 0.84 16 31 H 0.08 1.81 5.86 -2.39 -0.01 1.80 16 32 H 0.12 0.89 8.03 -2.38 -0.02 0.87 16 33 H 0.18 -1.05 8.14 -2.38 -0.02 -1.07 16 34 H 0.19 -1.73 8.14 -2.39 -0.02 -1.75 16 35 H 0.33 9.96 8.90 -74.06 -0.66 9.30 16 36 H 0.32 10.18 8.90 -74.06 -0.66 9.52 16 37 H 0.10 -0.39 8.14 -2.38 -0.02 -0.41 16 38 H 0.14 -1.42 8.14 -2.38 -0.02 -1.44 16 39 H 0.11 1.03 7.00 -2.39 -0.02 1.01 16 40 H 0.09 0.59 8.14 -2.38 -0.02 0.57 16 41 H 0.13 4.13 6.72 -2.91 -0.02 4.11 16 Total: -1.00 -115.28 343.03 -3.80 -119.08 By element: Atomic # 1 Polarization: 45.04 SS G_CDS: -1.64 Total: 43.40 kcal Atomic # 6 Polarization: 34.56 SS G_CDS: 4.39 Total: 38.95 kcal Atomic # 7 Polarization: -10.00 SS G_CDS: -2.44 Total: -12.44 kcal Atomic # 8 Polarization: -184.88 SS G_CDS: -4.11 Total: -188.99 kcal Total: -115.28 -3.80 -119.08 kcal The number of atoms in the molecule is 41 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850771.mol2 42 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute -12.943 kcal (2) G-P(sol) polarization free energy of solvation -115.282 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -128.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.802 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.084 kcal (6) G-S(sol) free energy of system = (1) + (5) -132.026 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.29 seconds